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SmErTe3

Alexandria ALEX

Alex-ID: agm003708243 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
SmErTe3
Alex-ID
agm003708243
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
325.48
ų
晶胞参数 a
4.2718
Å
晶胞参数 b
7.4039
Å
晶胞参数 c
10.7477
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.77
°

组成

元素组成（原子分数）
组成信息
化学式
SmErTe3
Sm
2.00 · 20.0%
Er
2.00 · 20.0%
Te
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-1.3871
eV/atom
校正后总能量
-51.2940
eV
原始总能量
-51.2940
eV

电子结构

间接带隙
0.0486
eV
直接带隙
0.4247
eV
费米能级态密度
0.3012
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4608_spg63

分解产物

Sm2Te3 Er2Te3

计算时间

2022-04-18 02:00:45.983235

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003708243).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003708243
data_agm003708243
_cell_length_a     4.27181
_cell_length_b     7.40388
_cell_length_c     10.74772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.76724
_cell_volume       325.47662
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.24848 0.49696 0.25000 1.00000
  Sm2 Sm 0.75152 0.50304 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.09139 0.18278 0.75000 1.00000
  Te2 Te 0.90861 0.81722 0.25000 1.00000
  Te3 Te 0.35307 0.70614 0.56335 1.00000
  Te4 Te 0.64693 0.29386 0.43665 1.00000
  Te5 Te 0.64693 0.29386 0.06335 1.00000
  Te6 Te 0.35307 0.70614 0.93665 1.00000
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